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MAYBRIDGE-ZINC00131964

 MMsINC code: MMs02137534
Type: Neutral
Formula: C10H12O4S
SMILES:   S(CC(O)=O)c1cc(OC)ccc1OC
InChI:   InChI=1/C10H12O4S/c1-13-7-3-4-8(14-2)9(5-7)15-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.268 g/mol  logS: -2.50288  SlogP: 1.8805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021092  Sterimol/B1: 2.37453  Sterimol/B2: 2.37598  Sterimol/B3: 2.57413
  Sterimol/B4: 9.20367  Sterimol/L: 12.4088 
 
 Surface and Volume Properties
  Accessible surface: 438.284  Positive charged surface: 304.249  Negative charged surface: 134.035  Volume: 205
  Hydrophobic surface: 291.398  Hydrophilic surface: 146.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02137535
MAYBRIDGE-ZINC00131964